GENERAL INFO

Title: 000230651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -795.993680902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5557 5.3816 3.6453 15.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8920 -96.7830 -100.9148 -9.0096 -0.8898 -1.6182

JOB |

Energies

Energy Value Units
SCF Done: -795.993817962 Eh
Zero-point correction 0.247213 Eh
Thermal correction to Energy 0.261787 Eh
Thermal correction to Enthalpy 0.262731 Eh
Thermal correction to Gibbs Free Energy 0.205223 Eh
Sum of electronic and zero-point Energies -795.746605 Eh
Sum of electronic and thermal Energies -795.732031 Eh
Sum of electronic and thermal Enthalpies -795.731087 Eh
Sum of electronic and thermal Free Energies -795.788595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2664 6.9819 -1.1339 15.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3424 -101.2951 -96.6665 -9.2160 5.4096 -1.8114

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